dihydrogen 1-N-methylbenzene-1,2-diamine dichloride

• ChemBase ID: 294390
• Molecular Formular: C7H10Cl2N2--
• Molecular Mass: 193.0737
• Monoisotopic Mass: 192.02210369
• SMILES: [Cl-].c1ccc(c(c1)NC)N.[Cl-]
• Canonical SMILES: CNc1ccccc1N.[Cl-].[Cl-]
• InChI: InChI=1S/C7H10N2.2ClH/c1-9-7-5-3-2-4-6(7)8;;/h2-5,9H,8H2,1H3;2*1H/p-2
• InChIKey: DKEONVNYXODZRQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrogen 1-N-methylbenzene-1,2-diamine dichloride
• IUPAC Traditional name: dihydrogen 1-N-methylbenzene-1,2-diamine dichloride
• Synonyms: N-Methyl-1,2-benzenediamine dihydrochloride

Database IDs

• CAS Number: 25148-68-9
• MDL Number: MFCD00042021
• PubChem SID: 180679921
• PubChem CID: 73994954

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5054294
• LogD (pH = 7.4): 0.6154971
• Log P: 0.617098
• Molar Refractivity: 40.9522 cm^3
• Polarizability: 14.460389 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%